Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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B3LYPultrafine/6-311+G(3df,2p)
25 | |||||||||||||||||||||||||||||||||||||
20 | |||||||||||||||||||||||||||||||||||||
15 | |||||||||||||||||||||||||||||||||||||
10 | |||||||||||||||||||||||||||||||||||||
5 | |||||||||||||||||||||||||||||||||||||
0 | |||||||||||||||||||||||||||||||||||||
1.10 | 1.15 | 1.20 | 1.25 | 1.30 | 1.35 | 1.40 | 1.45 | 1.50 | 1.55 | 1.60 | 1.65 | ||||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.284 | 0.122 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | HNC+ | hydrogen isocyanide cation | 1.130 |
Highest value | CHNCH2 | 2H-Azirine | 1.566 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
CN | Cyano radical | 1.162 | 1 | 2 |
HCN | Hydrogen cyanide | 1.146 | 1 | 3 |
HCN+ | hydrogen cyanide cation | 1.207 | 1 | 3 |
HNC+ | hydrogen isocyanide cation | 1.130 | 1 | 2 |
CH2NH | Methanimine | 1.264 | 1 | 2 |
CH2NH+ | Methanimine cation | 1.224 | 1 | 2 |
CHNH2 | aminomethylene | 1.306 | 1 | 2 |
CH3NH2 | methyl amine | 1.463 | 1 | 2 |
CH3NH3 | methyl ammonium radical | 1.501 | 1 | 2 |
LiCN | lithium cyanide | 1.160 | 2 | 3 |
CNN | Diazocarbene | 1.231 | 1 | 2 |
AlCN | Aluminum monocyanide | 1.158 | 2 | 3 |
AlNC | Aluminum isocyanide | 1.176 | 2 | 3 |
KCN | Potassium cyanide | 1.171 | 2 | 3 |
ZnCN | Zinc monocyanide | 1.156 | 2 | 3 |
ZnNC | Zinc isocyanide | 1.173 | 2 | 3 |
NCO | isocyanato radical | 1.222 | 1 | 2 |
CNF | iso cyanogen fluoride | 1.171 | 1 | 2 |
BrCN | Cyanogen bromide | 1.153 | 1 | 2 |
HCNO | fulminic acid | 1.155 | 2 | 3 |
HSCN | thiocyanic acid | 1.154 | 2 | 3 |
HNCS | Isothiocyanic acid | 1.200 | 1 | 2 |
HNCNH | diiminomethane | 1.219 | 1 | 2 |
1.219 | 1 | 3 | ||
CH3CN- | acetonitrile anion | 1.152 | 2 | 3 |
CH3CN | Acetonitrile | 1.149 | 2 | 3 |
CHNCH2 | 2H-Azirine | 1.248 | 1 | 2 |
1.566 | 1 | 3 | ||
HCNCH2+ | 2H-Azirine cation | 1.201 | 1 | 2 |
1.459 | 1 | 3 | ||
CHNHCH | 1H-Azirine | 1.515 | 1 | 2 |
1.515 | 1 | 3 | ||
NH3CN+ | cyanamide, amine protonated | 1.406 | 1 | 2 |
1.145 | 1 | 3 | ||
H2CCNH | Ethenimine | 1.219 | 2 | 3 |
HCCNH2 | Ethynamine | 1.348 | 2 | 3 |
NH2CNH+ | cyanamide, cn protonated | 1.146 | 1 | 2 |
1.283 | 1 | 3 | ||
H2CNCH | methyleneaminomethylene | 1.274 | 1 | 2 |
1.213 | 2 | 3 | ||
HOCHNH | hydroxymethylimine | 1.256 | 1 | 3 |
CHSNH2 | thioformamide | 1.340 | 1 | 3 |
NHCHSH | Methanimidothioic acid | 1.263 | 1 | 2 |
NH2CHOH+ | Formamide, O-protonated | 1.295 | 1 | 3 |
NH2CH2OH | aminomethanol | 1.436 | 1 | 2 |
C2H6N+ | aziridine, protonated | 1.498 | 1 | 2 |
1.498 | 1 | 3 | ||
HNCCNH | Ethenediimine | 1.240 | 1 | 3 |
1.240 | 2 | 4 | ||
H2CNCN | cyanamide, methylene | 1.272 | 1 | 2 |
1.156 | 3 | 4 | ||
1.337 | 2 | 3 | ||
CH3NO2 | Methane, nitro- | 1.499 | 1 | 2 |
HOCH2CN | cyanomethanol | 1.149 | 2 | 7 |
CH3NCO | methylisocyante | 1.439 | 1 | 2 |
1.196 | 2 | 3 | ||
C2H3NO | Nitrosoethylene | 1.423 | 2 | 3 |
C2H5CN | ethyl cyanide | 1.150 | 3 | 4 |
CH3C(OH)=NH | Ethaninidic acid | 1.266 | 1 | 3 |
CH3CSNH2 | Ethanethioamide | 1.346 | 1 | 4 |
H2NCHCHNH2 | diaminoethylene | 1.412 | 1 | 3 |
1.412 | 2 | 4 | ||
CH7N3 | triaminomethane | 1.459 | 1 | 3 |
1.459 | 1 | 4 | ||
1.459 | 1 | 5 | ||
NH2CH2CH2CH3 | 1-Propanamine | 1.463 | 3 | 4 |
C2H2N2O | Furazan | 1.299 | 2 | 4 |
1.299 | 3 | 5 | ||
C3H3NO | Isoxazole | 1.305 | 2 | 4 |
C3H3NS | Thiazole | 1.298 | 2 | 4 |
1.370 | 4 | 5 | ||
C3H4N2 | 2H-Imidazole | 1.356 | 1 | 2 |
1.356 | 1 | 3 | ||
1.252 | 2 | 4 | ||
1.252 | 3 | 5 | ||
C4H5N | Pyrrole | 1.371 | 1 | 3 |
1.371 | 1 | 4 | ||
CH(CN)3 | tricyanomethane | 1.147 | 3 | 6 |
1.147 | 4 | 7 | ||
1.147 | 5 | 8 | ||
HN=C=C(CN)2 | Dicyanoketenimine | 1.195 | 2 | 3 |
1.152 | 4 | 6 | ||
1.152 | 5 | 7 | ||
C6H5NO | nitrosobenzene | 1.438 | 1 | 7 |